Chromatograph Mass Spectrometer Matrix Factorization
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Solution Overview
Problem
Existing chromatograph mass spectrometers require manual operator input to set m/z ranges for precursor ion determination, leading to potential improper analysis if settings are inappropriate.
Innovation Solution
A chromatograph mass spectrometer that uses matrix factorization to automatically determine precursor ions and set MSm analysis conditions based on three-dimensional data from MSm-1 analysis, without requiring manual operator input, by creating a data matrix and approximating it with a product of spectrum and profile matrices to identify m/z and retention times of components.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of operation
If manual operator input is used to set m/z ranges for precursor ion determination, then the operator can control analysis parameters, but the analysis reliability deteriorates when settings are inappropriate
Solution Approach 1:
The system automatically determines precursor ions and sets MSm analysis conditions by itself, eliminating the need for manual operator input. The chromatograph mass spectrometer performs self-service by using matrix factorization to analyze three-dimensional data and autonomously specify precursor ions, thereby resolving the contradiction between manual control and analysis reliability.
Solution Approach 2:
The system uses feedback from the three-dimensional data obtained by MSm-1 analysis to automatically determine optimal analysis conditions for MSm. The matrix factorization process analyzes the data and provides feedback on precursor ion identification, enabling the system to self-adjust and improve reliability without manual intervention.
2Ease of operation
If manual setting of analysis conditions is required, then the operator can adjust parameters, but the productivity deteriorates due to time-consuming manual operations
Solution Approach 1:
The chromatograph mass spectrometer performs automatic determination of precursor ions and setting of MSm analysis conditions through matrix factorization, eliminating time-consuming manual operations. This self-service capability significantly improves productivity by automating the entire process from data acquisition to analysis condition setting.
Solution Approach 2:
The system performs preliminary analysis using MSm-1 to acquire three-dimensional data, then uses matrix factorization to pre-determine precursor ions and optimal analysis conditions before executing the actual MSm analysis. This preliminary action eliminates the need for manual parameter setting during the main analysis, improving overall efficiency.
3Reliability
If automated precursor ion specification is implemented, then the reliability improves, but the device complexity increases due to additional processing functions
Solution Approach 1:
The system replaces manual mechanical operations with automated computational processing. Matrix factorization, a mathematical algorithm, substitutes for manual operator actions in determining precursor ions and setting analysis conditions. This substitution improves reliability while the computational nature of the solution keeps the added complexity manageable through software rather than hardware additions.
Data Source
AI summary
In order to appropriately set MSm analysis conditions, an MSm-1 analysis executer (51) makes a mass spectrometer (20) perform an MSm-1 analysis (where m is an integer from 2 to n) to acquire three-dimensional data showing an intensity for each of the N m/z values and each of the M retention times (where N and M are natural numbers). Based on the three-dimensional data, a data matrix creator (41) creates data matrix X in which intensity data are arranged in N rows which differ from each other in m/z value and M columns which differ from each other in retention-time value. A matrix factorization executer (42) determines an N×K spectrum matrix S and K×M profile matrix P (where K is a natural number) by matrix factorization based on data matrix X so that this matrix X is approximated by product SP of the matrices S and P. An m/z detector (43) detects m/z of a precursor ion originating from a sample component from the values of the matrix elements in each column of matrix S. A retention time detector (44) detects the retention time of a sample component from the values of the matrix elements in each row of matrix P. Based on the m/z and retention time, an MSm analysis execution condition determiner (45) determines an execution condition of an MSm analysis including the selection and fragmentation of a precursor ion of a sample component. An MSm analysis executer (52) makes the mass spectrometer execute an MSm analysis based on the execution condition.